(3Z)-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1H-indol-2-one

C18H12ClNO2 — CID 126123842

IUPAC(3Z)-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1H-indol-2-one
SMILESC#CCOc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1Cl
InChIInChI=1S/C18H12ClNO2/c1-2-9-22-17-8-7-12(11-15(17)19)10-14-13-5-3-4-6-16(13)20-18(14)21/h1,3-8,10-11H,9H2,(H,20,21)/b14-10-
InChIKeyPDGRZOUCBSAHLP-UVTDQMKNSA-N
MW309.75 g/mol
LogP3.84
Rot. Bonds3

About (3Z)-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1H-indol-2-one

(3Z)-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 126123842) has the molecular formula C18H12ClNO2 and a molecular weight of 309.75 g/mol. Its IUPAC name is (3Z)-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID126123842
Molecular FormulaC18H12ClNO2
Molecular Weight309.75 g/mol
Exact Mass309.06
IUPAC Name(3Z)-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1H-indol-2-one
SMILESC#CCOc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1Cl
InChIInChI=1S/C18H12ClNO2/c1-2-9-22-17-8-7-12(11-15(17)19)10-14-13-5-3-4-6-16(13)20-18(14)21/h1,3-8,10-11H,9H2,(H,20,21)/b14-10-
InChIKeyPDGRZOUCBSAHLP-UVTDQMKNSA-N
XLogP3.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one
CID 126122117
ethyl 2-[2-chloro-4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetate
CID 126117601
(3E)-3-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1H-indol-2-one
CID 126200954
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 727477
(4Z)-4-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126085190
(5Z)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137074800
(3Z)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 5398219
(3Z)-3-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 6270186
(3E)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 2357044
5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1020637
(3Z)-3-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 126118242
(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 2357006

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1H-indol-2-one (CID 126123842) is (3Z)-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1H-indol-2-one is C#CCOc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1Cl.
What is the InChIKey of (3Z)-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is PDGRZOUCBSAHLP-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H12ClNO2/c1-2-9-22-17-8-7-12(11-15(17)19)10-14-13-5-3-4-6-16(13)20-18(14)21/h1,3-8,10-11H,9H2,(H,20,21)/b14-10-.
What are the key properties of (3Z)-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1H-indol-2-one?
(3Z)-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 309.75 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 126123842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).